Author :
Publisher :
Page : 290 pages
File Size : 47,77 MB
Release : 2006
Category :
ISBN :
[PDF] Computational Studies Of Spin Forbidden Organometallic Chemistry eBook
Computational Studies Of Spin Forbidden Organometallic Chemistry Book in PDF, ePub and Kindle version is available to download in english. Read online anytime anywhere directly from your device. Click on the download button below to get a free pdf file of Computational Studies Of Spin Forbidden Organometallic Chemistry book. This book definitely worth reading, it is an incredibly well-written.
Computational Organometallic Chemistry
Thomas R. Cundari
Author : Thomas R. Cundari
Publisher : CRC Press
Page : 450 pages
File Size : 25,56 MB
Release : 2001-03-16
Category : Science
ISBN : 9780824704780
This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.
Computational Organometallic Chemistry
Thomas R. Cundari
Author : Thomas R. Cundari
Publisher : CRC Press
Page : 448 pages
File Size : 35,76 MB
Release : 2001-03-16
Category : Science
ISBN : 1482290073
This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.
Spin States in Biochemistry and Inorganic Chemistry
Marcel Swart
Author : Marcel Swart
Publisher : John Wiley & Sons
Page : 472 pages
File Size : 13,64 MB
Release : 2015-09-17
Category : Science
ISBN : 1118898303
It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: DFT and ab initio wavefunction approaches to spin states Experimental techniques for determining spin states Molecular discovery in spin crossover Multiple spin state scenarios in organometallic reactivity and gas phase reactions Transition-metal complexes involving redox non-innocent ligands Polynuclear iron sulfur clusters Molecular magnetism NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.
Spin States in Biochemistry and Inorganic Chemistry
Marcel Swart
Author : Marcel Swart
Publisher : John Wiley & Sons
Page : 500 pages
File Size : 14,1 MB
Release : 2015-09-22
Category : Science
ISBN : 1118898281
It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: DFT and ab initio wavefunction approaches to spin states Experimental techniques for determining spin states Molecular discovery in spin crossover Multiple spin state scenarios in organometallic reactivity and gas phase reactions Transition-metal complexes involving redox non-innocent ligands Polynuclear iron sulfur clusters Molecular magnetism NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.
From Computational Studies on the Mechanismof the Formation of Organic Meterocycliccompounds to Spin Crossover Studies InPrussian Blue
Damiano Portinari
Author : Damiano Portinari
Publisher :
Page : pages
File Size : 49,34 MB
Release : 2010
Category :
ISBN :
Understanding with the use of computational tools the mechanism of reactions inorganic chemistry or the electronic transitions in solid state is a quite challeng-ing problem. The main methods utilised for this research are Density FunctionalTheory (DFT) and time dependent DFT. The software utilised is GAUSSIAN03for the reaction mechanism studies and CRYSTAL06 for the study of the spincrossover transition in a Prussian Blue analogue. In chapter 2, we investigate the first two reaction steps of the synthesis reactionmechanism of Dihydro-Imidazo-Phenathridinium (DIP) derivatives, which are anovel class of compounds that intercalate DNA, possessing anticancer properties. In chapter 3, we examine the last step of the DIP synthesis reaction, which is ahydride transfer, in particular it is considered the solvent effect on the excitationenergies of the molecules involved in the hydride transfer. In chapter 4, we consider the hydride transfer reaction of heteroaryl-dimethylbenz-imidazoline derivatives (HDBMZ-H) with benzyl-carbamoylpyridinium (BCPY)and benzyl-nitrosoquinolinium (BNIQ) ions. In chapter 5, we study the spin crossover transition (SCO) in the CsFeII[CrIII(CN)6]Prussian Blue analogue. This transition can be induced experimentally by varia-tions of temperature or pressure and more light on this mechanism can be useful ininformation processing and display technologies. Those fields, in fact can benefitfrom the application of molecular electronic bistabilities in which the SCO phe-nomenon can be classified.
Handbook of Computational Chemistry
Jerzy Leszczynski
Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
Page : 1451 pages
File Size : 34,60 MB
Release : 2012-01-14
Category : Computers
ISBN : 940070710X
This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Reviews in Computational Chemistry, Volume 20
Kenny B. Lipkowitz
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 485 pages
File Size : 49,35 MB
Release : 2004-08-16
Category : Science
ISBN : 0471678848
THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Reviews in Computational Chemistry, Volume 19
Kenny B. Lipkowitz
Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 419 pages
File Size : 19,18 MB
Release : 2003-10-21
Category : Science
ISBN : 0471466646
Auch Band 19 dieser seit Jahren bewährten und erfolgreichen Reihe führt Neueinsteiger in moderne Forschungsgebiete der Computerchemie ein und hilft Fachleuten, auf dem Laufenden zu bleiben. - international renommierte Fachleute diskutieren Themen aus den Bereichen Molecular modeling, Quantenchemie, computergestütztes Moleküldesign (CAMD), Molekülmechanik und -dynamik sowie QSAR (Quantitative Struktur-Reaktivitäts-Beziehungen) - ausführliche Autoren- und Sachregister erleichtern die Orientierung - Beiträge sind allgemein verständlich geschrieben und enthalten nur das notwendige Minimum an mathematischen Formalismen; dadurch ist die Reihe auch geeignet für Leser, die sich nicht hauptsächlich mit den genannten Fachgebieten beschäftigen
New Horizons in Computational Chemistry Software
Michael Filatov
Author : Michael Filatov
Publisher : Springer Nature
Page : 316 pages
File Size : 39,92 MB
Release : 2022-07-30
Category : Science
ISBN : 3031076583
This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.